4-[(2-phenoxyethyl)amino]butanoic acid hydrochloride

• ChemBase ID: 262120
• Molecular Formular: C12H18ClNO3
• Molecular Mass: 259.72922
• Monoisotopic Mass: 259.09752112
• SMILES: C(=O)(O)CCCNCCOc1ccccc1.Cl
• Canonical SMILES: OC(=O)CCCNCCOc1ccccc1.Cl
• InChI: InChI=1S/C12H17NO3.ClH/c14-12(15)7-4-8-13-9-10-16-11-5-2-1-3-6-11;/h1-3,5-6,13H,4,7-10H2,(H,14,15);1H
• InChIKey: LNHZFBZZQDOBJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-phenoxyethyl)amino]butanoic acid hydrochloride
• IUPAC Traditional name: 4-[(2-phenoxyethyl)amino]butanoic acid hydrochloride
• Synonyms: 4-[(2-phenoxyethyl)amino]butanoic acid hydrochloride

Database IDs

• MDL Number: MFCD12913076
• PubChem SID: 164318030
• PubChem CID: 45791978

CALCULATED PROPERTIES

• Acid pKa: 3.8690102
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0248405
• LogD (pH = 7.4): -1.0181669
• Log P: -1.0173881
• Molar Refractivity: 60.7846 cm^3
• Polarizability: 24.094341 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.418

Product Information

• Purity: 95%